# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug 14 03:13:09 2022
#   Inital geometry file: a 226 line input string
#   Ligand name: diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 XVJ  XVJ  "diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate"  ligand  99  51  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XVJ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 XVJ  C10   C  CH1   0  -0.099   5.7325   0.7568  -14.4424
 XVJ  C13   C  CH2   0  -0.200   1.0753  -1.8279  -11.8784
 XVJ  C15   C  CH1   0   0.327   2.1879  -2.7622  -10.1222
 XVJ  C17   C  CH2   0  -0.184   4.4529  -2.8943  -10.4068
 XVJ  C20   C  CR16  0  -0.308   7.4963  -1.6648  -12.6192
 XVJ  C21   C  CR16  0  -0.319   7.6498  -2.1541  -11.3343
 XVJ  C22   C  CR6   0   0.369   7.6993  -1.2740  -10.2578
 XVJ  C24   C  CR16  0  -0.291   7.4859   0.5666  -11.7886
 XVJ  C26   C  CH1   0  -0.252   3.3115   3.7768  -16.8386
 XVJ  C28   C  CH3   0  -0.664   2.6950   3.8387  -15.4462
 XVJ  C01   C  CR56  0   0.355   9.9339   5.9698  -17.6787
 XVJ  C02   C  CR56  0  -0.230   8.7372   6.6953  -17.5497
 XVJ  C03   C  CR16  0  -0.260   7.7202   6.2856  -16.6994
 XVJ  C04   C  CR6   0  -0.193   7.9271   5.1179  -15.9854
 XVJ  C05   C  CR16  0  -0.245   9.1161   4.3830  -16.0878
 XVJ  C06   C  CR16  0  -0.289  10.1196   4.8059  -16.9326
 XVJ  C08   C  CH2   0  -0.359   6.1533   2.3268  -16.4424
 XVJ  C09   C  CH1   0   0.058   5.3882   1.1198  -15.8956
 XVJ  C11   C  C     0   0.758   3.8855   0.1149  -12.9630
 XVJ  C12   C  CH1   0   0.012   2.1823  -0.8283  -11.6003
 XVJ  C14   C  CH1   0  -0.418   2.6897  -1.2999  -10.2284
 XVJ  C16   C  CH2   0  -0.473   4.1978  -1.4422  -10.0307
 XVJ  C18   C  CH2   0  -0.535   7.1555   0.2068  -14.2683
 XVJ  C19   C  CR6   0   0.133   7.3983  -0.2982  -12.8736
 XVJ  C23   C  CR16  0  -0.355   7.6384   0.0960  -10.4888
 XVJ  C27   C  CH2   0  -0.419   2.4633   4.5012  -17.8918
 XVJ  C30   C  CH2   0  -0.188   7.8119  -0.6919   -4.5708
 XVJ  C31   C  CH2   0  -0.186   8.2568  -4.4372   -5.8462
 XVJ  C32   C  CH3   0  -0.680   7.2329   0.4677   -3.7984
 XVJ  C33   C  CH3   0  -0.701   7.8661  -4.4942   -4.3869
 XVJ  C34   C  CR15  0  -0.209  10.3790   7.5812  -19.0845
 XVJ  N35   N  N     0  -0.565   5.6402   3.6038  -15.9461
 XVJ  N36   N  NH1   0  -0.669   4.7621  -0.1921  -13.9355
 XVJ  N37   N  N     0  -0.370  10.8420   6.5044  -18.5586
 XVJ  O40   O  OH1   0  -0.666   5.6545   0.0601  -16.7873
 XVJ  O41   O  O     0  -0.510   3.7465   1.2101  -12.4572
 XVJ  O42   O  O2    0  -0.493   3.1623  -0.9637  -12.6267
 XVJ  O43   O  O2    0  -0.497   1.5299  -3.0479  -11.3357
 XVJ  O44   O  O2    0  -0.490   3.2904  -3.5828   -9.9593
 XVJ  O46   O  O2    0  -0.586   6.7499  -1.3327   -5.3012
 XVJ  O47   O  O2    0  -0.600   8.3041  -3.0933   -6.3606
 XVJ  O48   O  O     0  -0.688   5.7565  -3.0004   -6.9362
 XVJ  P49   P  P     0   1.414   6.9785  -2.2322   -6.6044
 XVJ  S50   S  S     0   1.366   6.6114   4.5023  -14.9635
 XVJ  S51   S  S2    0   0.244   8.7980   8.0813  -18.5798
 XVJ  H101  H  HCH1  0   0.264   5.6323   1.6597  -13.8427
 XVJ  H131  H  HCH2  0   0.252   0.8635  -1.9588  -12.9402
 XVJ  H132  H  HCH2  0   0.222   0.1547  -1.4879  -11.3870
 XVJ  H151  H  HCH1  0   0.220   1.5073  -2.9377   -9.2809
 XVJ  H171  H  HCH2  0   0.230   5.3160  -3.3235   -9.8996
 XVJ  H172  H  HCH2  0   0.212   4.5952  -3.0154  -11.4854
 XVJ  H201  H  HCR6  0   0.249   7.4384  -2.3667  -13.4431
 XVJ  H211  H  HCR6  0   0.263   7.7058  -3.2209  -11.1566
 XVJ  H241  H  HCR6  0   0.253   7.4315   1.6371  -11.9495
 XVJ  H261  H  HCH1  0   0.237   3.3461   2.7291  -17.1551
 XVJ  H283  H  HCH3  0   0.231   3.2378   3.2134  -14.7367
 XVJ  H281  H  HCH3  0   0.221   2.6968   4.8563  -15.0517
 XVJ  H282  H  HCH3  0   0.228   1.6610   3.4912  -15.4665
 XVJ  H031  H  HCR6  0   0.303   6.8106   6.8634  -16.6035
 XVJ  H051  H  HCR6  0   0.293   9.2596   3.4880  -15.4983
 XVJ  H061  H  HCR6  0   0.281  11.0431   4.2491  -17.0163
 XVJ  H071  H  HCH2  0   0.250   5.1427   4.2936  -17.8648
 XVJ  H072  H  HCH2  0   0.265   4.7029   5.3749  -16.5535
 XVJ  H081  H  HCH2  0   0.277   7.2234   2.2254  -16.2505
 XVJ  H082  H  HCH2  0   0.276   6.0477   2.3280  -17.5299
 XVJ  H091  H  HCH1  0   0.240   4.3202   1.3694  -15.9046
 XVJ  H121  H  HCH1  0   0.267   1.8082   0.1941  -11.5722
 XVJ  H141  H  HCH1  0   0.287   2.2407  -0.6720   -9.4584
 XVJ  H162  H  HCH2  0   0.255   4.4411  -1.2880   -8.9781
 XVJ  H161  H  HCH2  0   0.256   4.8025  -0.7405  -10.6019
 XVJ  H182  H  HCH2  0   0.248   7.3243  -0.6019  -14.9822
 XVJ  H181  H  HCH2  0   0.261   7.8701   0.9947  -14.5147
 XVJ  H231  H  HCR6  0   0.279   7.6998   0.8095   -9.6771
 XVJ  H253  H  HCH3  0   0.233   1.5941   6.4030  -18.4340
 XVJ  H252  H  HCH3  0   0.224   1.7283   6.1722  -16.6985
 XVJ  H251  H  HCH3  0   0.222   3.1552   6.5630  -17.6524
 XVJ  H271  H  HCH2  0   0.229   1.4964   3.9943  -17.9489
 XVJ  H272  H  HCH2  0   0.224   2.9301   4.3654  -18.8721
 XVJ  H292  H  HCH2  0   0.277   8.3875  -0.4723   -7.5747
 XVJ  H291  H  HCH2  0   0.274   6.6896  -0.3654   -8.0558
 XVJ  H302  H  HCH2  0   0.243   8.2638  -1.4207   -3.8956
 XVJ  H301  H  HCH2  0   0.232   8.5933  -0.3388   -5.2481
 XVJ  H311  H  HCH2  0   0.248   9.2628  -4.8282   -5.9896
 XVJ  H312  H  HCH2  0   0.237   7.5769  -5.0361   -6.4545
 XVJ  H322  H  HCH3  0   0.237   8.0242   0.9430   -3.2188
 XVJ  H321  H  HCH3  0   0.236   6.8069   1.2178   -4.4645
 XVJ  H323  H  HCH3  0   0.237   6.4610   0.1384   -3.1032
 XVJ  H333  H  HCH3  0   0.248   7.9454  -5.5237   -4.0369
 XVJ  H332  H  HCH3  0   0.240   8.5260  -3.8814   -3.7731
 XVJ  H331  H  HCH3  0   0.236   6.8375  -4.1710   -4.2250
 XVJ  H341  H  HCR5  0   0.313  10.9215   8.1729  -19.8103
 XVJ  H361  H  HNH1  0   0.399   4.8373  -1.1591  -14.2151
 XVJ  H401  H  HOH1  0   0.454   5.0245  -0.6496  -16.6286
 XVJ  O45   O  O2    0  -0.483   7.8008  -1.8410   -9.0298
 XVJ  C07   C  CH2   0  -0.294   4.7364   4.3277  -16.8482
 XVJ  C25   C  CH3   0  -0.678   2.2281   5.9879  -17.6499
 XVJ  C29   C  CH2   0  -0.482   7.5198  -1.0615   -7.8916
 XVJ  O38   O  OS    0  -0.636   7.2033   3.6016  -13.9877
 XVJ  O39   O  OS    0  -0.639   5.8334   5.6396  -14.5034

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 XVJ  N37  C34   aromatic  1.285  0.020  1.285
 XVJ  N37  C01   aromatic  1.373  0.020  1.373
 XVJ  C34  S51   aromatic  1.733  0.020  1.733
 XVJ  C01  C06   aromatic  1.395  0.020  1.395
 XVJ  C01  C02   aromatic  1.405  0.020  1.405
 XVJ  C27  C25   single    1.525  0.020  1.525
 XVJ  C27  C26   single    1.534  0.020  1.534
 XVJ  S51  C02   aromatic  1.728  0.020  1.728
 XVJ  C06  C05   aromatic  1.378  0.020  1.378
 XVJ  C02  C03   aromatic  1.387  0.020  1.387
 XVJ  C07  C26   single    1.528  0.020  1.528
 XVJ  C07  N35   single    1.468  0.020  1.468
 XVJ  O40  C09   single    1.410  0.020  1.410
 XVJ  C05  C04   aromatic  1.401  0.020  1.401
 XVJ  C26  C28   single    1.524  0.020  1.524
 XVJ  C08  C09   single    1.530  0.020  1.530
 XVJ  C08  N35   single    1.463  0.020  1.463
 XVJ  C03  C04   aromatic  1.384  0.020  1.384
 XVJ  C04  S50   single    1.776  0.020  1.776
 XVJ  C09  C10   single    1.537  0.020  1.537
 XVJ  N35  S50   single    1.648  0.020  1.648
 XVJ  S50  O38   double    1.454  0.020  1.454
 XVJ  S50  O39   double    1.453  0.020  1.453
 XVJ  C10  C18   single    1.536  0.020  1.536
 XVJ  C10  N36   single    1.449  0.020  1.449
 XVJ  C18  C19   single    1.503  0.020  1.503
 XVJ  N36  C11   single    1.345  0.020  1.345
 XVJ  C11  O42   single    1.341  0.020  1.341
 XVJ  C11  O41   double    1.214  0.020  1.214
 XVJ  C19  C20   aromatic  1.394  0.020  1.394
 XVJ  C19  C24   aromatic  1.390  0.020  1.390
 XVJ  O42  C12   single    1.425  0.020  1.425
 XVJ  C20  C21   aromatic  1.384  0.020  1.384
 XVJ  C13  O43   single    1.411  0.020  1.411
 XVJ  C13  C12   single    1.517  0.020  1.517
 XVJ  O43  C15   single    1.410  0.020  1.410
 XVJ  C24  C23   aromatic  1.391  0.020  1.391
 XVJ  C12  C14   single    1.537  0.020  1.537
 XVJ  C17  O44   single    1.423  0.020  1.423
 XVJ  C17  C16   single    1.522  0.020  1.522
 XVJ  O44  C15   single    1.384  0.020  1.384
 XVJ  C21  C22   aromatic  1.391  0.020  1.391
 XVJ  C15  C14   single    1.550  0.020  1.550
 XVJ  C14  C16   single    1.528  0.020  1.528
 XVJ  C23  C22   aromatic  1.391  0.020  1.391
 XVJ  C22  O45   single    1.356  0.020  1.356
 XVJ  O45  C29   single    1.408  0.020  1.408
 XVJ  C29  P49   single    1.822  0.020  1.822
 XVJ  C31  C33   single    1.512  0.020  1.512
 XVJ  C31  O47   single    1.440  0.020  1.440
 XVJ  P49  O48   double    1.481  0.020  1.481
 XVJ  P49  O47   single    1.599  0.020  1.599
 XVJ  P49  O46   single    1.600  0.020  1.600
 XVJ  O46  C30   single    1.440  0.020  1.440
 XVJ  C30  C32   single    1.509  0.020  1.509
 XVJ  C10  H101  single    0.970  0.020  1.090
 XVJ  C13  H131  single    0.970  0.020  1.090
 XVJ  C13  H132  single    0.970  0.020  1.090
 XVJ  C15  H151  single    0.970  0.020  1.090
 XVJ  C17  H171  single    0.970  0.020  1.090
 XVJ  C17  H172  single    0.970  0.020  1.090
 XVJ  C20  H201  single    0.930  0.020  1.080
 XVJ  C21  H211  single    0.930  0.020  1.080
 XVJ  C24  H241  single    0.930  0.020  1.080
 XVJ  C26  H261  single    0.970  0.020  1.090
 XVJ  C28  H283  single    0.970  0.020  1.090
 XVJ  C28  H281  single    0.970  0.020  1.090
 XVJ  C28  H282  single    0.970  0.020  1.090
 XVJ  C03  H031  single    0.930  0.020  1.080
 XVJ  C05  H051  single    0.930  0.020  1.080
 XVJ  C06  H061  single    0.930  0.020  1.080
 XVJ  C07  H071  single    0.970  0.020  1.090
 XVJ  C07  H072  single    0.970  0.020  1.090
 XVJ  C08  H081  single    0.970  0.020  1.090
 XVJ  C08  H082  single    0.970  0.020  1.090
 XVJ  C09  H091  single    0.970  0.020  1.090
 XVJ  C12  H121  single    0.970  0.020  1.090
 XVJ  C14  H141  single    0.970  0.020  1.090
 XVJ  C16  H162  single    0.970  0.020  1.090
 XVJ  C16  H161  single    0.970  0.020  1.090
 XVJ  C18  H182  single    0.970  0.020  1.090
 XVJ  C18  H181  single    0.970  0.020  1.090
 XVJ  C23  H231  single    0.930  0.020  1.080
 XVJ  C25  H253  single    0.970  0.020  1.090
 XVJ  C25  H252  single    0.970  0.020  1.090
 XVJ  C25  H251  single    0.970  0.020  1.090
 XVJ  C27  H271  single    0.970  0.020  1.090
 XVJ  C27  H272  single    0.970  0.020  1.090
 XVJ  C29  H292  single    0.970  0.020  1.090
 XVJ  C29  H291  single    0.970  0.020  1.090
 XVJ  C30  H302  single    0.970  0.020  1.090
 XVJ  C30  H301  single    0.970  0.020  1.090
 XVJ  C31  H311  single    0.970  0.020  1.090
 XVJ  C31  H312  single    0.970  0.020  1.090
 XVJ  C32  H322  single    0.970  0.020  1.090
 XVJ  C32  H321  single    0.970  0.020  1.090
 XVJ  C32  H323  single    0.970  0.020  1.090
 XVJ  C33  H333  single    0.970  0.020  1.090
 XVJ  C33  H332  single    0.970  0.020  1.090
 XVJ  C33  H331  single    0.970  0.020  1.090
 XVJ  C34  H341  single    0.930  0.020  1.080
 XVJ  N36  H361  single    0.860  0.020  1.020
 XVJ  O40  H401  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 XVJ  H101  C10  N36   106.79  3.000
 XVJ  H101  C10  C18   108.66  3.000
 XVJ  N36   C10  C18   110.27  3.000
 XVJ  H101  C10  C09   107.72  3.000
 XVJ  N36   C10  C09   109.60  3.000
 XVJ  C18   C10  C09   113.54  3.000
 XVJ  H132  C13  H131  108.07  3.000
 XVJ  H132  C13  O43   111.46  3.000
 XVJ  H131  C13  O43   109.47  3.000
 XVJ  H132  C13  C12   109.02  3.000
 XVJ  H131  C13  C12   113.53  3.000
 XVJ  O43   C13  C12   105.32  3.000
 XVJ  H151  C15  O44   108.02  3.000
 XVJ  H151  C15  O43   109.78  3.000
 XVJ  O44   C15  O43   110.67  3.000
 XVJ  H151  C15  C14   113.88  3.000
 XVJ  O44   C15  C14   108.04  3.000
 XVJ  O43   C15  C14   106.46  3.000
 XVJ  H172  C17  H171  108.20  3.000
 XVJ  H172  C17  O44   111.25  3.000
 XVJ  H171  C17  O44   108.07  3.000
 XVJ  H172  C17  C16   111.77  3.000
 XVJ  H171  C17  C16   113.19  3.000
 XVJ  O44   C17  C16   104.30  3.000
 XVJ  H201  C20  C19   119.51  3.000
 XVJ  H201  C20  C21   118.87  3.000
 XVJ  C19   C20  C21   121.61  3.000
 XVJ  H211  C21  C22   119.63  3.000
 XVJ  H211  C21  C20   120.43  3.000
 XVJ  C22   C21  C20   119.92  3.000
 XVJ  O45   C22  C23   124.44  3.000
 XVJ  O45   C22  C21   116.02  3.000
 XVJ  C23   C22  C21   119.54  3.000
 XVJ  H241  C24  C23   118.59  3.000
 XVJ  H241  C24  C19   119.69  3.000
 XVJ  C23   C24  C19   121.72  3.000
 XVJ  H261  C26  C27   105.72  3.000
 XVJ  H261  C26  C07   108.28  3.000
 XVJ  C27   C26  C07   109.95  3.000
 XVJ  H261  C26  C28   108.40  3.000
 XVJ  C07   C26  C28   111.61  3.000
 XVJ  C27   C26  C28   112.61  3.000
 XVJ  H282  C28  H281  107.78  3.000
 XVJ  H282  C28  H283  107.53  3.000
 XVJ  H281  C28  H283  107.38  3.000
 XVJ  H282  C28  C26   110.69  3.000
 XVJ  H281  C28  C26   111.56  3.000
 XVJ  H283  C28  C26   111.70  3.000
 XVJ  N37   C01  C06   125.43  3.000
 XVJ  C06   C01  C02   119.67  3.000
 XVJ  N37   C01  C02   114.91  3.000
 XVJ  S51   C02  C03   128.90  3.000
 XVJ  C03   C02  C01   121.87  3.000
 XVJ  S51   C02  C01   109.23  3.000
 XVJ  H031  C03  C04   122.04  3.000
 XVJ  H031  C03  C02   120.86  3.000
 XVJ  C04   C03  C02   117.11  3.000
 XVJ  S50   C04  C05   119.27  3.000
 XVJ  S50   C04  C03   118.58  3.000
 XVJ  C05   C04  C03   122.10  3.000
 XVJ  H051  C05  C06   119.44  3.000
 XVJ  H051  C05  C04   120.44  3.000
 XVJ  C06   C05  C04   120.11  3.000
 XVJ  H061  C06  C05   120.74  3.000
 XVJ  H061  C06  C01   120.12  3.000
 XVJ  C05   C06  C01   119.14  3.000
 XVJ  H082  C08  H081  105.65  3.000
 XVJ  H082  C08  N35   107.62  3.000
 XVJ  H081  C08  N35   111.42  3.000
 XVJ  H082  C08  C09   107.95  3.000
 XVJ  H081  C08  C09   110.74  3.000
 XVJ  N35   C08  C09   113.08  3.000
 XVJ  H091  C09  O40   110.47  3.000
 XVJ  H091  C09  C08   107.72  3.000
 XVJ  O40   C09  C08   105.81  3.000
 XVJ  H091  C09  C10   106.24  3.000
 XVJ  C08   C09  C10   114.34  3.000
 XVJ  O40   C09  C10   112.21  3.000
 XVJ  O42   C11  O41   123.98  3.000
 XVJ  O41   C11  N36   125.57  3.000
 XVJ  O42   C11  N36   110.44  3.000
 XVJ  H121  C12  O42   110.12  3.000
 XVJ  H121  C12  C14   112.24  3.000
 XVJ  O42   C12  C14   112.75  3.000
 XVJ  H121  C12  C13   111.87  3.000
 XVJ  C14   C12  C13   101.67  3.000
 XVJ  O42   C12  C13   107.88  3.000
 XVJ  H141  C14  C16   111.64  3.000
 XVJ  H141  C14  C12   108.53  3.000
 XVJ  C16   C14  C12   118.04  3.000
 XVJ  H141  C14  C15   111.20  3.000
 XVJ  C16   C14  C15   102.88  3.000
 XVJ  C12   C14  C15   104.11  3.000
 XVJ  H161  C16  H162  106.93  3.000
 XVJ  H161  C16  C14   114.87  3.000
 XVJ  H162  C16  C14   109.38  3.000
 XVJ  H161  C16  C17   113.10  3.000
 XVJ  H162  C16  C17   109.62  3.000
 XVJ  C14   C16  C17   102.85  3.000
 XVJ  H181  C18  H182  106.61  3.000
 XVJ  H181  C18  C19   110.25  3.000
 XVJ  H182  C18  C19   109.45  3.000
 XVJ  H181  C18  C10   108.81  3.000
 XVJ  H182  C18  C10   109.53  3.000
 XVJ  C19   C18  C10   112.04  3.000
 XVJ  C18   C19  C24   121.69  3.000
 XVJ  C24   C19  C20   117.59  3.000
 XVJ  C18   C19  C20   120.68  3.000
 XVJ  H231  C23  C24   118.94  3.000
 XVJ  H231  C23  C22   121.49  3.000
 XVJ  C24   C23  C22   119.57  3.000
 XVJ  H272  C27  H271  105.84  3.000
 XVJ  H272  C27  C25   109.21  3.000
 XVJ  H271  C27  C25   108.91  3.000
 XVJ  H272  C27  C26   108.69  3.000
 XVJ  H271  C27  C26   107.81  3.000
 XVJ  C25   C27  C26   115.90  3.000
 XVJ  H301  C30  H302  107.65  3.000
 XVJ  H301  C30  O46   110.91  3.000
 XVJ  H302  C30  O46   108.79  3.000
 XVJ  H301  C30  C32   110.09  3.000
 XVJ  H302  C30  C32   110.82  3.000
 XVJ  O46   C30  C32   108.59  3.000
 XVJ  H312  C31  H311  107.77  3.000
 XVJ  H312  C31  O47   109.48  3.000
 XVJ  H311  C31  O47   104.94  3.000
 XVJ  H312  C31  C33   110.88  3.000
 XVJ  H311  C31  C33   110.63  3.000
 XVJ  O47   C31  C33   112.87  3.000
 XVJ  H323  C32  H321  108.72  3.000
 XVJ  H323  C32  H322  107.86  3.000
 XVJ  H321  C32  H322  107.98  3.000
 XVJ  H323  C32  C30   111.48  3.000
 XVJ  H321  C32  C30   111.48  3.000
 XVJ  H322  C32  C30   109.20  3.000
 XVJ  H331  C33  H332  108.71  3.000
 XVJ  H331  C33  H333  107.51  3.000
 XVJ  H332  C33  H333  107.83  3.000
 XVJ  H331  C33  C31   112.09  3.000
 XVJ  H332  C33  C31   111.47  3.000
 XVJ  H333  C33  C31   109.07  3.000
 XVJ  H341  C34  S51   119.65  3.000
 XVJ  H341  C34  N37   123.51  3.000
 XVJ  S51   C34  N37   116.83  3.000
 XVJ  S50   N35  C08   118.13  3.000
 XVJ  S50   N35  C07   117.41  3.000
 XVJ  C08   N35  C07   115.98  3.000
 XVJ  H361  N36  C11   117.88  3.000
 XVJ  H361  N36  C10   118.72  3.000
 XVJ  C11   N36  C10   122.69  3.000
 XVJ  C34   N37  C01   110.51  3.000
 XVJ  H401  O40  C09   109.04  3.000
 XVJ  C12   O42  C11   118.34  3.000
 XVJ  C15   O43  C13   107.84  3.000
 XVJ  C17   O44  C15   109.08  3.000
 XVJ  P49   O46  C30   123.93  3.000
 XVJ  P49   O47  C31   121.99  3.000
 XVJ  O48   P49  O47   116.02  3.000
 XVJ  O47   P49  O46   107.28  3.000
 XVJ  O48   P49  O46   110.87  3.000
 XVJ  O46   P49  C29   104.87  3.000
 XVJ  O47   P49  C29   101.97  3.000
 XVJ  O48   P49  C29   114.84  3.000
 XVJ  O39   S50  O38   119.37  3.000
 XVJ  O39   S50  N35   107.46  3.000
 XVJ  O38   S50  N35   107.60  3.000
 XVJ  O39   S50  C04   107.92  3.000
 XVJ  O38   S50  C04   107.41  3.000
 XVJ  N35   S50  C04   106.41  3.000
 XVJ  C34   S51  C02    88.52  3.000
 XVJ  C29   O45  C22   119.05  3.000
 XVJ  H072  C07  H071  107.02  3.000
 XVJ  H072  C07  N35   109.09  3.000
 XVJ  H071  C07  N35   109.06  3.000
 XVJ  H072  C07  C26   108.46  3.000
 XVJ  H071  C07  C26   109.91  3.000
 XVJ  N35   C07  C26   113.12  3.000
 XVJ  H251  C25  H252  107.60  3.000
 XVJ  H251  C25  H253  106.97  3.000
 XVJ  H252  C25  H253  107.26  3.000
 XVJ  H251  C25  C27   112.49  3.000
 XVJ  H252  C25  C27   111.96  3.000
 XVJ  H253  C25  C27   110.29  3.000
 XVJ  H291  C29  H292  107.56  3.000
 XVJ  H291  C29  P49   106.79  3.000
 XVJ  H292  C29  P49   112.12  3.000
 XVJ  H291  C29  O45   112.44  3.000
 XVJ  H292  C29  O45   111.94  3.000
 XVJ  P49   C29  O45   105.94  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 XVJ  CONST_01  C23   C24  C19  C20     0.00   0.0  0
 XVJ  CONST_02  C23   C22  C21  C20     0.00   0.0  0
 XVJ  CONST_03  C24   C19  C20  C21     0.00   0.0  0
 XVJ  CONST_04  C24   C23  C22  C21     0.00   0.0  0
 XVJ  CONST_05  C19   C20  C21  C22     0.00   0.0  0
 XVJ  CONST_06  C19   C24  C23  C22     0.00   0.0  0
 XVJ  CONST_07  S51   C34  N37  C01     0.00   0.0  0
 XVJ  CONST_08  C04   C05  C06  C01     0.00   0.0  0
 XVJ  CONST_09  C34   S51  C02  C01     0.00   0.0  0
 XVJ  CONST_10  C04   C03  C02  C01     0.00   0.0  0
 XVJ  CONST_11  C34   N37  C01  C02     0.00   0.0  0
 XVJ  CONST_12  C05   C06  C01  C02     0.00   0.0  0
 XVJ  CONST_13  N37   C34  S51  C02     0.00   0.0  0
 XVJ  CONST_14  C05   C04  C03  C02     0.00   0.0  0
 XVJ  CONST_15  N37   C01  C02  C03   180.00   0.0  0
 XVJ  CONST_16  C06   C01  C02  C03     0.00   0.0  0
 XVJ  CONST_17  C34   S51  C02  C03   180.00   0.0  0
 XVJ  CONST_18  C06   C05  C04  C03     0.00   0.0  0
 XVJ  CONST_19  S51   C02  C03  C04   180.00   0.0  0
 XVJ  CONST_20  N37   C01  C06  C05   180.00   0.0  0
 XVJ  CONST_21  C34   N37  C01  C06   180.00   0.0  0
 XVJ  CONST_22  S51   C02  C01  C06   180.00   0.0  0
 XVJ  CONST_23  S51   C02  C01  N37     0.00   0.0  0
 XVJ  CONST_24  O45   C22  C21  C20   180.00   0.0  0
 XVJ  CONST_25  C18   C19  C20  C21   180.00   0.0  0
 XVJ  CONST_26  O45   C22  C23  C24   180.00   0.0  0
 XVJ  CONST_27  S50   C04  C03  C02   180.00   0.0  0
 XVJ  CONST_28  S50   C04  C05  C06   180.00   0.0  0
 XVJ  CONST_29  C23   C24  C19  C18   180.00   0.0  0
 XVJ  CONST_30  H241  C24  C19  C20   180.00   0.0  0
 XVJ  CONST_31  H231  C23  C22  C21   180.00   0.0  0
 XVJ  CONST_32  H201  C20  C21  C22   180.00   0.0  0
 XVJ  CONST_33  H241  C24  C23  C22   180.00   0.0  0
 XVJ  CONST_34  H201  C20  C19  C24   180.00   0.0  0
 XVJ  CONST_35  H341  C34  N37  C01   180.00   0.0  0
 XVJ  CONST_36  H051  C05  C06  C01   180.00   0.0  0
 XVJ  CONST_37  H031  C03  C02  C01   180.00   0.0  0
 XVJ  CONST_38  H061  C06  C01  C02   180.00   0.0  0
 XVJ  CONST_39  H341  C34  S51  C02   180.00   0.0  0
 XVJ  CONST_40  H051  C05  C04  C03   180.00   0.0  0
 XVJ  CONST_41  H061  C06  C05  C04   180.00   0.0  0
 XVJ  CONST_42  H031  C03  C04  C05   180.00   0.0  0
 XVJ  CONST_43  H211  C21  C20  C19   180.00   0.0  0
 XVJ  CONST_44  H231  C23  C24  C19   180.00   0.0  0
 XVJ  CONST_45  H211  C21  C22  C23   180.00   0.0  0
 XVJ  CONST_46  H061  C06  C01  N37     0.00   0.0  0
 XVJ  CONST_47  H031  C03  C02  S51     0.00   0.0  0
 XVJ  Var_01    C12   C13  O43  C15    39.07  30.0  1
 XVJ  Var_02    C16   C17  O44  C15    34.90  30.0  1
 XVJ  Var_03    O44   C17  C16  C14   -34.83  30.0  1
 XVJ  Var_04    H131  C13  O43  C15   161.48  30.0  1
 XVJ  Var_05    H132  C13  O43  C15   -79.01  30.0  1
 XVJ  Var_06    H171  C17  O44  C15   155.61  30.0  1
 XVJ  Var_07    H172  C17  O44  C15   -85.74  30.0  1
 XVJ  Var_08    H171  C17  C16  C14  -152.05  30.0  1
 XVJ  Var_09    H172  C17  C16  C14    85.47  30.0  1
 XVJ  Var_10    H162  C16  C17  O44    81.45  30.0  1
 XVJ  Var_11    H161  C16  C17  O44  -159.32  30.0  1
 XVJ  Var_12    C20   C19  C18  C10   107.95  30.0  2
 XVJ  Var_13    C24   C19  C18  C10   -69.75  30.0  2
 XVJ  Var_14    C29   O45  C22  C21  -164.13  30.0  2
 XVJ  Var_15    N35   S50  C04  C03    85.18  30.0  2
 XVJ  Var_16    O38   S50  C04  C03  -159.82  30.0  2
 XVJ  Var_17    O39   S50  C04  C03   -29.91  30.0  2
 XVJ  Var_18    N35   S50  C04  C05   -92.22  30.0  2
 XVJ  Var_19    O38   S50  C04  C05    22.78  30.0  2
 XVJ  Var_20    O39   S50  C04  C05   152.69  30.0  2
 XVJ  Var_21    C29   O45  C22  C23    15.60  30.0  2
 XVJ  Var_22    H182  C18  C19  C20   -13.75  30.0  2
 XVJ  Var_23    H181  C18  C19  C20  -130.71  30.0  2
 XVJ  Var_24    H182  C18  C19  C24   168.55  30.0  2
 XVJ  Var_25    H181  C18  C19  C24    51.59  30.0  2
 XVJ  Var_26    P49   C29  O45  C22   153.54  30.0  3
 XVJ  Var_27    C07   N35  S50  C04   -76.53  30.0  2
 XVJ  Var_28    C08   N35  S50  C04    70.27  30.0  2
 XVJ  Var_29    N36   C11  O42  C12   179.63  30.0  1
 XVJ  Var_30    O41   C11  O42  C12    -0.95  30.0  1
 XVJ  Var_31    H292  C29  O45  C22   -83.97  30.0  3
 XVJ  Var_32    H291  C29  O45  C22    37.24  30.0  3
 XVJ  Var_33    O42   C11  N36  C10  -176.14  30.0  2
 XVJ  Var_34    O41   C11  N36  C10     4.45  30.0  2
 XVJ  Var_35    C08   N35  C07  C26    79.02  30.0  3
 XVJ  Var_36    S50   N35  C07  C26  -133.47  30.0  3
 XVJ  Var_37    C09   C08  N35  C07   -98.98  30.0  3
 XVJ  Var_38    O38   S50  N35  C07   168.60  30.0  3
 XVJ  Var_39    O39   S50  N35  C07    38.87  30.0  3
 XVJ  Var_40    O38   S50  N35  C08   -44.61  30.0  3
 XVJ  Var_41    O39   S50  N35  C08  -174.34  30.0  3
 XVJ  Var_42    S50   N35  C08  C09   113.76  30.0  3
 XVJ  Var_43    C31   O47  P49  C29  -155.00  30.0  3
 XVJ  Var_44    C30   O46  P49  C29   -68.80  30.0  3
 XVJ  Var_45    O48   P49  O46  C30   166.70  30.0  2
 XVJ  Var_46    O47   P49  O46  C30    39.09  30.0  2
 XVJ  Var_47    O48   P49  O47  C31   -29.45  30.0  2
 XVJ  Var_48    O46   P49  O47  C31    95.08  30.0  2
 XVJ  Var_49    P49   O46  C30  C32   157.39  30.0  1
 XVJ  Var_50    P49   O47  C31  C33   -71.14  30.0  3
 XVJ  Var_51    O48   P49  C29  O45   -61.30  30.0  3
 XVJ  Var_52    O47   P49  C29  O45    65.02  30.0  3
 XVJ  Var_53    O46   P49  C29  O45   176.76  30.0  3
 XVJ  Var_54    H253  C25  C27  C26  -178.39  30.0  3
 XVJ  Var_55    H252  C25  C27  C26   -59.04  30.0  3
 XVJ  Var_56    H251  C25  C27  C26    62.28  30.0  3
 XVJ  Var_57    H081  C08  N35  C07   135.53  30.0  3
 XVJ  Var_58    H082  C08  N35  C07    20.16  30.0  3
 XVJ  Var_59    H071  C07  N35  C08   -43.62  30.0  2
 XVJ  Var_60    H072  C07  N35  C08  -160.18  30.0  2
 XVJ  Var_61    H361  N36  C11  O41   174.68  30.0  3
 XVJ  Var_62    H361  N36  C11  O42    -5.91  30.0  3
 XVJ  Var_63    H292  C29  P49  O46    54.39  30.0  2
 XVJ  Var_64    H291  C29  P49  O46   -63.18  30.0  2
 XVJ  Var_65    H322  C32  C30  O46   178.40  30.0  3
 XVJ  Var_66    H321  C32  C30  O46   -62.38  30.0  3
 XVJ  Var_67    H323  C32  C30  O46    59.31  30.0  3
 XVJ  Var_68    H333  C33  C31  O47  -174.44  30.0  3
 XVJ  Var_69    H332  C33  C31  O47   -55.49  30.0  3
 XVJ  Var_70    H331  C33  C31  O47    66.62  30.0  3
 XVJ  Var_71    H292  C29  P49  O47   -57.35  30.0  2
 XVJ  Var_72    H291  C29  P49  O47  -174.92  30.0  2
 XVJ  Var_73    H292  C29  P49  O48   176.33  30.0  2
 XVJ  Var_74    H291  C29  P49  O48    58.76  30.0  2
 XVJ  Var_75    H311  C31  O47  P49   168.31  30.0  1
 XVJ  Var_76    H312  C31  O47  P49    52.88  30.0  1
 XVJ  Var_77    H302  C30  O46  P49   -81.91  30.0  3
 XVJ  Var_78    H301  C30  O46  P49    36.30  30.0  3
 XVJ  Var_79    H071  C07  N35  S50   103.89  30.0  2
 XVJ  Var_80    H072  C07  N35  S50   -12.68  30.0  2
 XVJ  Var_81    H081  C08  N35  S50   -11.73  30.0  3
 XVJ  Var_82    H082  C08  N35  S50  -127.11  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 XVJ  chir_01  C10  C09  C18  N36  positiv
 XVJ  chir_02  C15  O43  O44  C14  negativ
 XVJ  chir_03  C26  C27  C07  C28  negativ
 XVJ  chir_04  C09  O40  C08  C10  positiv
 XVJ  chir_05  C12  O42  C13  C14  negativ
 XVJ  chir_06  C14  C12  C15  C16  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 XVJ  plan-1  C20   0.020
 XVJ  plan-1  C21   0.020
 XVJ  plan-1  C22   0.020
 XVJ  plan-1  C24   0.020
 XVJ  plan-1  C18   0.020
 XVJ  plan-1  C19   0.020
 XVJ  plan-1  C23   0.020
 XVJ  plan-1  H201  0.020
 XVJ  plan-1  H211  0.020
 XVJ  plan-1  H241  0.020
 XVJ  plan-1  H231  0.020
 XVJ  plan-1  O45   0.020
 XVJ  plan-2  C11   0.020
 XVJ  plan-2  N36   0.020
 XVJ  plan-2  O41   0.020
 XVJ  plan-2  O42   0.020
 XVJ  plan-3  C01   0.020
 XVJ  plan-3  C02   0.020
 XVJ  plan-3  C03   0.020
 XVJ  plan-3  C04   0.020
 XVJ  plan-3  C05   0.020
 XVJ  plan-3  C06   0.020
 XVJ  plan-3  C34   0.020
 XVJ  plan-3  N37   0.020
 XVJ  plan-3  S50   0.020
 XVJ  plan-3  S51   0.020
 XVJ  plan-3  H031  0.020
 XVJ  plan-3  H051  0.020
 XVJ  plan-3  H061  0.020
 XVJ  plan-3  H341  0.020

